X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_MD_GB000.stat;fp=examples%2Funres%2FMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_MD_GB000.stat;h=1dc983e65f8239fc3aa063de7e3c5217926622e6;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_GB000.stat b/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_GB000.stat new file mode 100644 index 0000000..1dc983e --- /dev/null +++ b/examples/unres/MD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_MD_GB000.stat @@ -0,0 +1,101 @@ + 0 0.00 30.764 660.530 691.294 0.00 1.000 0.000 0.308 8.711 279.110 300.000 7.001 0 + 10000 2000.00 26.706 -32.110 -5.404 2.44 0.143 0.667 0.273 1.575 242.293 300.000 6.870 0 + 20000 4000.00 38.221 -33.017 5.204 5.01 0.357 0.545 0.165 2.049 346.760 300.000 8.349 0 + 30000 6000.00 31.041 -37.795 -6.754 1.61 0.429 0.571 0.341 1.533 281.619 300.000 6.778 0 + 40000 8000.00 29.987 -28.550 1.437 3.62 0.286 0.500 0.170 1.976 272.062 300.000 8.360 0 + 50000 10000.00 28.705 -42.122 -13.417 1.79 0.429 0.571 0.308 1.878 260.426 300.000 6.767 0 + 60000 12000.00 28.639 -29.766 -1.128 3.61 0.286 0.667 0.303 1.594 259.825 300.000 6.567 0 + 70000 14000.00 34.758 -39.175 -4.417 5.27 0.143 0.714 0.195 1.690 315.342 300.000 8.286 0 + 80000 16000.00 36.991 -30.986 6.005 5.71 0.143 0.600 0.173 1.389 335.598 300.000 8.711 0 + 90000 18000.00 25.761 -31.056 -5.295 6.59 0.214 0.400 0.145 1.123 233.716 300.000 11.384 0 + 100000 20000.00 29.391 -57.474 -28.084 3.31 0.357 0.667 0.294 1.368 266.646 300.000 6.601 0 + 110000 22000.00 25.579 -36.159 -10.580 3.09 0.214 0.700 0.300 1.137 232.066 300.000 7.005 0 + 120000 24000.00 27.782 -43.199 -15.418 3.19 0.357 0.667 0.282 1.406 252.051 300.000 6.596 0 + 130000 26000.00 37.494 -38.125 -0.631 3.06 0.357 0.583 0.189 1.744 340.165 300.000 7.797 0 + 140000 28000.00 27.213 -40.460 -13.247 2.93 0.214 0.667 0.187 1.975 246.892 300.000 7.759 0 + 150000 30000.00 28.913 -22.699 6.214 4.19 0.214 0.667 0.303 2.502 262.315 300.000 7.331 0 + 160000 32000.00 31.046 -41.461 -10.415 3.99 0.143 0.857 0.279 1.586 281.663 300.000 7.191 0 + 170000 34000.00 32.853 -47.276 -14.423 2.78 0.429 0.684 0.306 2.506 298.059 300.000 6.306 0 + 180000 36000.00 27.518 -38.603 -11.085 4.46 0.071 0.889 0.444 1.791 249.656 300.000 6.498 0 + 190000 38000.00 26.619 -25.187 1.432 3.70 0.214 0.750 0.318 2.029 241.504 300.000 7.072 0 + 200000 40000.00 31.699 -35.823 -4.124 3.22 0.286 0.636 0.248 2.119 287.591 300.000 7.364 0 + 210000 42000.00 35.599 -41.229 -5.629 2.68 0.357 0.500 0.268 2.542 322.975 300.000 6.840 0 + 220000 44000.00 32.107 -37.187 -5.079 3.37 0.286 0.636 0.289 1.015 291.295 300.000 6.917 0 + 230000 46000.00 26.380 -27.870 -1.489 2.67 0.286 0.556 0.212 1.450 239.336 300.000 7.176 0 + 240000 48000.00 30.337 -28.461 1.876 3.83 0.143 0.600 0.164 1.930 275.236 300.000 7.951 0 + 250000 50000.00 23.496 -33.622 -10.126 3.77 0.143 0.600 0.209 1.318 213.167 300.000 8.046 0 + 260000 52000.00 27.448 -27.003 0.444 4.82 0.214 0.400 0.191 1.739 249.020 300.000 8.311 0 + 270000 54000.00 36.113 -35.210 0.903 3.82 0.357 0.615 0.322 1.586 327.635 300.000 6.889 0 + 280000 56000.00 31.464 -42.332 -10.868 3.07 0.214 0.667 0.404 0.782 285.456 300.000 6.673 0 + 290000 58000.00 28.007 -42.088 -14.081 4.52 0.071 0.875 0.335 1.134 254.098 300.000 7.013 0 + 300000 60000.00 26.954 -36.528 -9.574 4.25 0.143 0.778 0.278 2.407 244.541 300.000 7.783 0 + 310000 62000.00 25.385 -30.062 -4.677 4.56 0.214 0.400 0.173 1.640 230.303 300.000 8.208 0 + 320000 64000.00 30.040 -29.259 0.781 3.37 0.286 0.556 0.157 1.881 272.539 300.000 7.799 0 + 330000 66000.00 29.777 -36.815 -7.038 5.24 0.429 0.647 0.340 2.406 270.148 300.000 6.328 0 + 340000 68000.00 30.893 -37.920 -7.028 3.04 0.214 0.769 0.339 1.807 280.274 300.000 7.216 0 + 350000 70000.00 28.961 -33.110 -4.149 7.47 0.214 0.250 0.148 1.264 262.746 300.000 10.722 0 + 360000 72000.00 21.969 -32.724 -10.755 3.42 0.143 0.600 0.373 1.277 199.314 300.000 7.235 0 + 370000 74000.00 21.920 -32.367 -10.447 3.21 0.143 0.714 0.344 1.215 198.872 300.000 7.255 0 + 380000 76000.00 25.742 -31.395 -5.654 5.41 0.143 0.714 0.188 0.916 233.543 300.000 8.284 0 + 390000 78000.00 29.632 -35.081 -5.449 2.96 0.429 0.647 0.332 1.112 268.838 300.000 6.719 0 + 400000 80000.00 29.114 -34.659 -5.545 6.68 0.357 0.688 0.312 0.781 264.136 300.000 6.628 0 + 410000 82000.00 26.791 -27.609 -0.818 5.95 0.143 0.667 0.189 1.344 243.058 300.000 8.560 0 + 420000 84000.00 32.475 -16.404 16.071 5.53 0.143 0.714 0.552 1.619 294.634 300.000 7.158 0 + 430000 86000.00 31.023 -35.572 -4.549 5.23 0.071 0.857 0.305 1.832 281.455 300.000 8.542 0 + 440000 88000.00 34.950 -35.260 -0.311 4.32 0.286 0.636 0.281 2.396 317.082 300.000 8.466 0 + 450000 90000.00 29.474 -33.906 -4.432 4.98 0.143 0.500 0.273 1.076 267.403 300.000 8.285 0 + 460000 92000.00 34.260 -36.272 -2.012 6.11 0.214 0.667 0.273 1.914 310.826 300.000 7.154 0 + 470000 94000.00 29.553 -23.181 6.372 5.40 0.214 0.667 0.333 1.554 268.123 300.000 8.159 0 + 480000 96000.00 29.146 -39.985 -10.839 4.50 0.286 0.733 0.279 1.008 264.427 300.000 6.804 0 + 490000 98000.00 32.359 -24.041 8.318 5.05 0.286 0.500 0.244 1.073 293.574 300.000 7.749 0 + 500000 100000.00 28.176 -26.048 2.129 5.21 0.214 0.700 0.368 1.732 255.629 300.000 6.717 0 + 510000 102000.00 26.817 -41.140 -14.323 4.70 0.071 0.889 0.258 1.195 243.299 300.000 7.658 0 + 520000 104000.00 29.627 -26.468 3.159 4.81 0.143 0.750 0.233 0.856 268.791 300.000 7.788 0 + 530000 106000.00 27.654 -38.898 -11.243 4.85 0.071 0.923 0.318 1.496 250.895 300.000 6.595 0 + 540000 108000.00 26.163 -27.537 -1.374 5.30 0.214 0.750 0.288 1.316 237.363 300.000 6.896 0 + 550000 110000.00 27.640 -12.212 15.428 6.96 0.357 0.167 0.159 1.806 250.764 300.000 10.262 0 + 560000 112000.00 24.358 -20.735 3.623 4.99 0.143 0.600 0.445 1.348 220.988 300.000 7.587 0 + 570000 114000.00 29.251 -15.577 13.674 4.43 0.286 0.556 0.288 2.613 265.380 300.000 7.533 0 + 580000 116000.00 41.589 -31.077 10.512 4.27 0.286 0.714 0.260 2.440 377.318 300.000 6.852 0 + 590000 118000.00 24.840 -28.610 -3.770 4.15 0.429 0.571 0.208 1.120 225.360 300.000 7.397 0 + 600000 120000.00 27.678 -26.923 0.755 3.91 0.286 0.556 0.263 2.003 251.111 300.000 7.304 0 + 610000 122000.00 36.248 -43.128 -6.880 1.88 0.429 0.647 0.366 1.885 328.859 300.000 6.879 0 + 620000 124000.00 32.291 -14.009 18.282 5.71 0.286 0.600 0.223 2.600 292.959 300.000 9.064 0 + 630000 126000.00 23.762 -47.666 -23.904 2.30 0.357 0.500 0.236 2.081 215.579 300.000 7.332 0 + 640000 128000.00 30.819 -51.453 -20.634 2.83 0.357 0.667 0.252 1.606 279.606 300.000 6.295 0 + 650000 130000.00 29.960 -45.806 -15.846 2.13 0.429 0.455 0.368 1.561 271.808 300.000 7.058 0 + 660000 132000.00 24.119 -43.128 -19.009 1.64 0.500 0.500 0.295 1.176 218.823 300.000 6.923 0 + 670000 134000.00 33.668 -40.050 -6.381 3.05 0.214 0.700 0.327 0.765 305.458 300.000 6.916 0 + 680000 136000.00 30.597 -35.446 -4.849 3.53 0.286 0.636 0.236 1.743 277.593 300.000 7.607 0 + 690000 138000.00 29.307 -37.183 -7.876 3.66 0.214 0.667 0.343 1.869 265.887 300.000 7.094 0 + 700000 140000.00 26.350 -44.104 -17.753 3.12 0.214 0.786 0.338 1.558 239.062 300.000 6.905 0 + 710000 142000.00 29.339 -32.078 -2.739 4.65 0.143 0.714 0.195 2.324 266.182 300.000 7.543 0 + 720000 144000.00 29.243 -35.415 -6.172 3.08 0.143 0.846 0.248 2.075 265.303 300.000 7.174 0 + 730000 146000.00 30.471 -27.514 2.957 3.03 0.214 0.625 0.284 1.746 276.448 300.000 6.888 0 + 740000 148000.00 25.332 -51.119 -25.787 3.44 0.357 0.615 0.308 1.347 229.827 300.000 6.381 0 + 750000 150000.00 31.426 -42.523 -11.097 3.15 0.357 0.545 0.302 1.843 285.117 300.000 7.127 0 + 760000 152000.00 30.626 -40.886 -10.259 1.40 0.500 0.533 0.288 1.644 277.859 300.000 6.729 0 + 770000 154000.00 26.556 -36.622 -10.066 2.84 0.143 0.714 0.260 0.857 240.928 300.000 7.197 0 + 780000 156000.00 34.858 -45.918 -11.060 2.33 0.357 0.500 0.232 1.199 316.251 300.000 7.213 0 + 790000 158000.00 27.587 -23.450 4.137 3.22 0.214 0.667 0.354 1.700 250.281 300.000 7.389 0 + 800000 160000.00 24.269 -24.190 0.079 3.69 0.286 0.600 0.318 1.993 220.178 300.000 7.354 0 + 810000 162000.00 25.636 -35.901 -10.265 7.21 0.286 0.333 0.182 1.134 232.580 300.000 10.217 0 + 820000 164000.00 23.361 -29.747 -6.386 8.30 0.143 0.500 0.148 1.720 211.942 300.000 10.389 0 + 830000 166000.00 32.756 -37.012 -4.256 5.31 0.214 0.786 0.292 0.743 297.180 300.000 6.984 0 + 840000 168000.00 25.093 -35.339 -10.246 5.20 0.214 0.750 0.269 2.071 227.657 300.000 6.721 0 + 850000 170000.00 23.690 -37.430 -13.740 7.31 0.214 0.571 0.234 2.302 214.926 300.000 7.522 0 + 860000 172000.00 29.183 -31.928 -2.745 1.85 0.429 0.400 0.282 2.246 264.764 300.000 7.199 0 + 870000 174000.00 31.865 -18.884 12.981 5.70 0.214 0.500 0.144 1.545 289.096 300.000 9.422 0 + 880000 176000.00 31.465 -32.160 -0.695 3.74 0.286 0.429 0.318 1.943 285.465 300.000 7.836 0 + 890000 178000.00 30.246 -35.886 -5.640 3.81 0.286 0.733 0.312 1.339 274.409 300.000 6.545 0 + 900000 180000.00 25.468 -39.238 -13.770 2.50 0.429 0.571 0.321 1.717 231.060 300.000 6.746 0 + 910000 182000.00 26.116 -39.424 -13.308 4.21 0.214 0.667 0.187 1.667 236.934 300.000 7.010 0 + 920000 184000.00 26.205 -32.910 -6.706 2.43 0.429 0.500 0.193 1.818 237.742 300.000 7.008 0 + 930000 186000.00 24.266 -41.240 -16.974 6.31 0.286 0.636 0.240 2.367 220.152 300.000 7.674 0 + 940000 188000.00 27.958 -25.207 2.751 2.60 0.286 0.500 0.153 2.113 253.654 300.000 7.292 0 + 950000 190000.00 28.106 -32.006 -3.899 3.05 0.214 0.571 0.156 1.879 254.996 300.000 7.392 0 + 960000 192000.00 27.320 -24.820 2.500 7.33 0.286 0.556 0.162 1.376 247.862 300.000 8.281 0 + 970000 194000.00 37.030 -40.823 -3.793 6.01 0.357 0.615 0.203 1.976 335.954 300.000 8.111 0 + 980000 196000.00 26.111 -32.384 -6.272 6.63 0.143 0.714 0.175 1.632 236.895 300.000 8.508 0 + 990000 198000.00 36.803 -49.678 -12.875 3.64 0.429 0.571 0.354 2.429 333.892 300.000 6.927 0 + 1000000 200000.00 31.813 -31.198 0.615 2.83 0.429 0.400 0.223 1.119 288.624 300.000 7.066 0